About this Abstract |
Meeting |
2025 TMS Annual Meeting & Exhibition
|
Symposium
|
AI/Data Informatics: Computational Model Development, Verification, Validation, and Uncertainty Quantification
|
Presentation Title |
Structural Causal Learning with Atomistic Simulations for Advanced Materials |
Author(s) |
Ayana Ghosh |
On-Site Speaker (Planned) |
Ayana Ghosh |
Abstract Scope |
In the past decade, data-driven machine learning/deep learning (ML/DL) models have revolutionized various aspects of physical sciences, from material design and structure-property relationships to process optimization. While many studies look into encoding complex graphs and symbolic representations, typical ML/DL models often do not incorporate the causal and hypothesis-driven nature of physical sciences. This presentation will explore how integrating structural causal learning with material representations and atomistic simulations may reveal fundamental atomistic mechanisms linked to exotic functionalities. It will focus on applying these methods to perovskite oxides, two-dimensional materials, and molecular systems, which are crucial for a range of applications in microelectronics, and beyond.
Acknowledgments:
This research is sponsored by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U.S. Department of Energy. |
Proceedings Inclusion? |
Planned: |
Keywords |
Electronic Materials, Computational Materials Science & Engineering, Machine Learning |